Molecule card · MolClass #29187
74373951
74373951: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 74373951Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29187
- InChIKey
- YIXXTOUOTHPPRW-KQDNUWKFSA-N
- Canonical SMILES
- CCOC(=O)C=CC1CC(CO1)(c2ccccc2)c3ccccc3
- Standard InChI
- InChI=1S/C21H22O3/c1-2-23-20(22)14-13-19-15-21(16-24-19,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,19H,2,15-16H2,1H3/b14-13+/t19-/m0/s1
- Stored Murcko scaffold
- O1CCC(c2ccccc2)(c3ccccc3)C1
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.647
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 74373951